acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane

C32H46N6O4 — CID 145228676

About acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane

acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane (PubChem CID 145228676) has the molecular formula C32H46N6O4 and a molecular weight of 578.76 g/mol. Its IUPAC name is acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane.

Molecular Properties

• Compound Name: acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane
• PubChem CID: 145228676
• Molecular Formula: C32H46N6O4
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.36
• IUPAC Name: acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane
• SMILES: C#C.CC.CCOC.CNc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1.O=CN[C@H]1COCO1.c1ccccc1
• InChI: InChI=1S/C15H17N5.C6H6.C4H7NO3.C3H8O.C2H6.C2H2/c1-11-14(12-9-17-19(3)10-12)18-20(15(11)16-2)13-7-5-4-6-8-13;1-2-4-6-5-3-1;6-2-5-4-1-7-3-8-4;1-3-4-2;2*1-2/h4-10,16H,1-3H3;1-6H;2,4H,1,3H2,(H,5,6);3H2,1-2H3;1-2H3;1-2H/t;;4-;;;/m..1.../s1
• InChIKey: YQQIAVRALSEOBK-JCKBSEJKSA-N
• XLogP: 5.30
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane?

The IUPAC name of acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane (CID 145228676) is acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane.

What is the SMILES notation for acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane?

The canonical SMILES for acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane is C#C.CC.CCOC.CNc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1.O=CN[C@H]1COCO1.c1ccccc1.

What is the InChIKey of acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane?

The InChIKey is YQQIAVRALSEOBK-JCKBSEJKSA-N. The full InChI is InChI=1S/C15H17N5.C6H6.C4H7NO3.C3H8O.C2H6.C2H2/c1-11-14(12-9-17-19(3)10-12)18-20(15(11)16-2)13-7-5-4-6-8-13;1-2-4-6-5-3-1;6-2-5-4-1-7-3-8-4;1-3-4-2;2*1-2/h4-10,16H,1-3H3;1-6H;2,4H,1,3H2,(H,5,6);3H2,1-2H3;1-2H3;1-2H/t;;4-;;;/m..1.../s1.

What are the key properties of acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane?

acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane has a molecular weight of 578.76 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane is sourced from PubChem (CID 145228676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).